Search results for "Refinement"
showing 10 items of 114 documents
The structure of cosmic voids in a LCDM Universe
2013
Eulerian cosmological codes are especially suited to properly describe the low density regions. This property makes this class of codes excellent tools to study the formation and evolution of cosmic voids. Following such ideas, we present the results of an Eulerian adaptive mesh refinement (AMR) hydrodynamical and N-body simulation, that contrary to the common practice, has been designed to refine the computational grid in the underdense regions of the simulated volume. Thus, the void regions are better described due to the combined effect of the Eulerian character of the numerical technique and the use of high numerical resolution from the AMR approach. To analyse the outcome of this simul…
Hydrothermal Synthesis of ZnO Crystals from Zn(OH)2 Metastable Phases at Room to Supercritical Conditions
2014
The originality of this work is to highlight the effect of temperature and pressure on the size and morphology of hydrothermal ZnO particles from ambient to supercritical conditions (T > 374 °C and P > 221 bar) using a unique continuous one-step process. Experiments were carried out from zinc nitrate (Zn(NO3)2) and potassium hydroxide (KOH) solutions in the ranges of 1–300 bar and 30–400 °C. The as-prepared particles of ZnO (flower, ellipsoid, and sphere) and e-Zn(OH)2 (polyhedral) sized from nano to micrometers were characterized by X-ray diffraction and electronic microscopy. The wulfingite phase (e-Zn(OH)2) was detected inside some powders especially at room temperature for higher pressu…
Quantitative X-ray diffraction phase analysis of airborne particulate collected by a cascade impactor sampler using the Rietveld full-pattern fitting…
1997
Samples of airborne particulate were collected at the “El Ingenio” site in Castellón (Spain) using a cascade impactor sampler. Quantitative analysis of present phases in the aerosol was performed using the full-pattern fitting Rietveld method. Quantitative information was obtained from refined individual scale factors and unit-cell volumes, obtained with a Rietveld refinement program. Quartz, calcite, and gypsum were encountered as major phases, and their size distribution and concentration in the atmosphere were calculated.
Well-Balanced Adaptive Mesh Refinement for shallow water flows
2014
Well-balanced shock capturing (WBSC) schemes constitute nowadays the state of the art in the numerical simulation of shallow water flows. They allow to accurately represent discontinuous behavior, known to occur due to the non-linear hyperbolic nature of the shallow water system, and, at the same time, numerically maintain stationary solutions. In situations of practical interest, these schemes often need to be combined with some kind of adaptivity, in order to speed up computing times. In this paper we discuss what ingredients need to be modified in a block-structured AMR technique in order to ensure that, when combined with a WBSC scheme, the so-called 'water at rest' stationary solutions…
Crystal structure and microstructure of synthetic hexagonal magnesium–cobalt cordierite solid solutions (Mg2−2xCo2xAl4Si5O18)
2013
Co2+-containing cordierite glasses, of nominal compositions (Mg1−xCox)2Al4Si5O18(withx= 0, 0.2, 0.4, 0.6, 0.8 and 1), were prepared by melting colloidal gel precursors. After isothermal heating at 1273 K for around 28 h, a single-phase α-cordierite (high-temperature hexagonal polymorph) was synthesized. All materials were investigated using X-ray powder diffraction and field-emission scanning electron microscopy. The crystal structure and microstructure were determined from X-ray diffraction patterns. Rietveld refinement confirmed the formation of magnesium–cobalt cordierite solid solutions. The unit-cell volume increased with the increase of cobalt content in the starting glass. The crysta…
X-ray powder diffraction study of monoclinic V4+-ZrO2 solid solutions obtained from gels
2003
Abstract Rietveld refinement of six monoclinic V x Zr 1− x O 2 solid solutions, with x =0, 0.01, 0.02, 0.05, 0.075 and 0.1, prepared by heating dried gel precursors at 1300°C in air atmosphere, has been characterized using X-ray powder diffractometer data. The present results confirm that crystal structure of these solid solutions contain V 4+ (Zr 4+ ) cations surrounded by seven oxygens, four at a distance between 2.13 and 2.28 A (referred as to O(2) in the tetrahedrally coordinated oxygens) and other three at a distance between 2.03 and 2.20 A (denoted as O(1) in the triangularly coordinated oxygens). The trends in the lattice parameter variation of V x Zr 1− x O 2 solid solutions specime…
Structure determination of three polymorphs of xylazine from laboratory powder diffraction data
2014
The crystal structures of three xylazine hydrochloride [N-(2,6-dimethylphenyl)-5,6-dihydro-4H-1,3-thiaz-2-amine hydrochloride] polymorphsA,ZandXhave been solved from powder diffraction data and refined using Rietveld refinement. Data were obtained with Cu Kα radiation. All polymorphs were found to have structures withZ′ = 1 andZ= 4. All the structures determined contained strong hydrogen bonds between the amino groups and chloride anions. The crystal structures of formsAandXfeatured π–π stacking interactions.
Cerium effect on the phase structure, phase stability and redox properties of Ce-doped strontium ferrates
2006
Nanostructured perovskite-type Sr1−aCeaFeO3−x, (0⩽a<0.15) powders have been prepared by citrate–nitrate smoldering auto-combustion. Their phase structure and stability, surface and morphological properties, reduction behavior and interaction with oxygen have been investigated by X-ray Powder Diffraction combined with Rietveld Analysis, 57Fe Mossbauer and X-ray Photoelectron Spectroscopies, N2-adsorption method, Temperature Programmed Reduction and Oxidation experiments. Our results reveal that citrate–nitrate auto-combustion method is effective in obtaining single phase Sr1−aCeaFeO3−x. The Sr1−aCeaFeO3−x structure is cubic only for a⩾0.06, while for a<0.06 remains tetragonal. Moreover, for …
Structural and morphological properties of Co-La catalysts supported on alumina/lanthana for hydrocarbons oxidation
2004
Abstract Two Al 2 O 3 (24 wt%)–La 2 O 3 (76 wt%) supported Co–La oxides with Co loading 4 wt% and different La content (1 and 9 wt%) were prepared by co-impregnation of the support, the aluminum–lanthanum oxide, with cobalt and lanthanum nitrates in aqueous solution and successive calcination at 800 °C for 4 h. The alumina–lanthana was synthesized by the sol–gel method. The samples were characterized by X-ray diffraction (XRD) and Rietveld refinement in order to identify the crystalline phases and their relative weight. H 2 -TPR (Temperature Programmed Reduction) experiments were recorded with the aim to identify the different Co phases present. Co 3 O 4 and LaCoO 3 were formed for La loadi…
Highly textured boron/nitrogen co-doped TiO2 with honeycomb structure showing enhanced visible-light photoelectrocatalytic activity
2020
International audience; In this work, we report a novel photocatalyst based on boron and nitrogen co-doped TiO2 rutile (1 1 0) honeycomb structures. The photocatalyst has been prepared by simultaneously oxidizing and doping a Ti-foil substrate at 750 degrees C. The unit cell volume and the crystallite size of grown TiO2 films were measured by Rietveld refinement analysis. The co-doping by boron and nitrogen was achieved simultaneously with the oxidation of the titanium, resulting in a rutile (1 1 0) textured TiO2 film. X-ray photoelectron spectroscopy analysis revealed the presence of Ti-O-N and Ti-O-B-N bonds, and the presence of crystal defects in the lattice was detected and displayed by…